[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate

C29H34F2O5S2 — CID 87642713

IUPAC[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
SMILESCC(C)(C)C(=O)C(O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34F2O5S2/c1-27(2,3)21-17-19-24(20-18-21)37(22-13-9-7-10-14-22,23-15-11-8-12-16-23)36-38(34,35)29(30,31)26(33)25(32)28(4,5)6/h7-20,26,33H,1-6H3
InChIKeyGTHQVNMADWPKNX-UHFFFAOYSA-N
MW564.72 g/mol
LogP7.10
Rot. Bonds8

About [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate

[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate (PubChem CID 87642713) has the molecular formula C29H34F2O5S2 and a molecular weight of 564.72 g/mol. Its IUPAC name is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate.

Molecular Properties

Compound Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
PubChem CID87642713
Molecular FormulaC29H34F2O5S2
Molecular Weight564.72 g/mol
Exact Mass564.18
IUPAC Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
SMILESCC(C)(C)C(=O)C(O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34F2O5S2/c1-27(2,3)21-17-19-24(20-18-21)37(22-13-9-7-10-14-22,23-15-11-8-12-16-23)36-38(34,35)29(30,31)26(33)25(32)28(4,5)6/h7-20,26,33H,1-6H3
InChIKeyGTHQVNMADWPKNX-UHFFFAOYSA-N
XLogP7.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate?
The IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate (CID 87642713) is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate.
What is the SMILES notation for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate?
The canonical SMILES for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate is CC(C)(C)C(=O)C(O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate?
The InChIKey is GTHQVNMADWPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O5S2/c1-27(2,3)21-17-19-24(20-18-21)37(22-13-9-7-10-14-22,23-15-11-8-12-16-23)36-38(34,35)29(30,31)26(33)25(32)28(4,5)6/h7-20,26,33H,1-6H3.
What are the key properties of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate?
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate has a molecular weight of 564.72 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate is sourced from PubChem (CID 87642713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).